3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline

C13H11FN2O3 — CID 103594291

IUPAC3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
SMILESCc1cc(Oc2cccc(N)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H11FN2O3/c1-8-5-13(12(16(17)18)7-11(8)14)19-10-4-2-3-9(15)6-10/h2-7H,15H2,1H3
InChIKeyCZGRBNCRZMTCTG-UHFFFAOYSA-N
MW262.24 g/mol
LogP3.42
Rot. Bonds3

About 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline

3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline (PubChem CID 103594291) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline.

Molecular Properties

Compound Name3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
PubChem CID103594291
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
SMILESCc1cc(Oc2cccc(N)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H11FN2O3/c1-8-5-13(12(16(17)18)7-11(8)14)19-10-4-2-3-9(15)6-10/h2-7H,15H2,1H3
InChIKeyCZGRBNCRZMTCTG-UHFFFAOYSA-N
XLogP3.42
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
3-(2-nitrophenoxy)aniline
CID 12638058
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
3-(3,5-difluoro-2-nitrophenoxy)aniline
CID 115509825
O-(4-fluoro-5-methyl-2-nitrophenyl)hydroxylamine;hydrochloride
CID 162421806
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591304
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
2-[4-(4-fluoro-5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 107709582
3-(5-amino-4-methyl-2-nitrophenoxy)phenol
CID 118873681
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline?
The IUPAC name of 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline (CID 103594291) is 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline.
What is the SMILES notation for 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline?
The canonical SMILES for 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline is Cc1cc(Oc2cccc(N)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline?
The InChIKey is CZGRBNCRZMTCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-8-5-13(12(16(17)18)7-11(8)14)19-10-4-2-3-9(15)6-10/h2-7H,15H2,1H3.
What are the key properties of 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline?
3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline has a molecular weight of 262.24 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline is sourced from PubChem (CID 103594291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).